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Refereed Journals: Stress fluctuations and adiabatic speed of sound in liquids: a simple way to estimate it from ab initio simulations, Taras Bryk, Giancarlo Ruocco and Ari Paavo Seitsonen Scientific Reports 13 (2023) 18042 Vibrational spectroscopies in liquid water: on temperature and coordination effects in Raman and infrared spectroscopies, Rodolphe Vuilleumier and Ari Paavo Seitsonen Condensed Matter Physics 26 (2023) 30101 Locally strained hexagonal boron nitride nanosheets quantified by nanoscale infrared spectroscopy, Fernand E Torres-Davila, Chance Barrett, Michael Molinari, Muhammad Sajid, Ari Paavo Seitsonen, Abdelkader Kara and Laurene Tetard Nanoscale 15 (2023) 11972-11980 Quasi-bound atoms in collective dynamics of liquid Sb, Taras Bryk, I-M Henkov and Ari Paavo Seitsonen Journal of Physics: Condensed Matter 35 (2023) 154003 Collective dynamics in liquid Si under high pressure above the melting line minimum, Taras Demchuk, Taras Bryk and Ari Paavo Seitsonen Journal of Molecular Liquids 371 (2022) 121116 N-heterocyclic carbenes: Molecular porters of surface mounted Ru-porphyrins, Peter Knecht, Dennis Meier, Joachim Reichert, David A Duncan, Martin Schwarz, Johannes T Küchle, Tien-Lin Lee, Peter S Deimel, Peter Feulner, Francesco Allegretti, Willi Auwärter, Guillaume Medard, Ari Paavo Seitsonen, Johannes V Barth and Anthoula C Papageorgiou Angewandte Chemie - International Edition 61 (2022) e202211877 The winner takes it all: Carbon supersedes hexagonal boron nitride with graphene on transition metals at high temperatures, Adrian Hemmi, Ari Paavo Seitsonen, Thomas Greber and Huanyao Cun Small 18 (2022) 2205184 Silicene's pervasive surface alloy on Ag(111): A scaffold for two-dimensional growth, Johannes T Küchle, Aleksandr Baklanov, Ari Paavo Seitsonen, Paul T P Ryan, Peter Feulner, Prashanth Pendem, Tien-Lin Lee, Matthias Muntwiler, Martin Schwarz, Ferix Haag, Johannes V Barth, Willi Auwärter, David A Duncan and Francesco Allegretti 2D Materials 9 (2022) 045021 Gold speciation in hydrothermal fluids revealed by in situ high energy resolution X-ray absorption spectroscopy, Gleb S Pokrovski, Elsa Desmaele, Clement Laskar, Elena F Bazarkina, Denis Testemale, Jean-Louis Hazemann, Rodolphe Vuilleumier, Ari Paavo Seitsonen, Guillaume Ferlat and Antonino Marco Saitta American Mineralogist 107 (2022) 369-376 Field emission microscope for a single fullerene molecule, Hirofumi Yanagisawa, Markus Bohn, Florian Goschin, Ari Paavo Seitsonen and Matthias F Kling Scientific Reports 12 (2022) 2714 Conformational control of chemical reactivity for surface-confined Ru-porphyrins, Peter Knecht, Joachim Reichert, Peter S Deimel, Peter Feulner, Felix Haag, Francesco Allegretti, Manuela Garnica, Martin Schwarz, Willi Auwärter, Paul T P Ryan, Tien-Lin Lee, David ADuncan, Ari Paavo Seitsonen, Johannes V Barth and Anthoula Chrysa Papageorgiou Angewandte Chemie 133 (2021) 16697-16703 Atomistic investigation of surface characteristics and electronic features at high-purity FeSi(110) presenting interfacial metallicity, Yang Biao, Martin Uphoff, Yi-Qi Zhang, Joachim Reichert, Ari Paavo Seitsonen, Andreas Bauer, Christian Pfleiderer and Johannes V Barth Proceedings of the National Academy of Sciences of the United States of America 118 (2021) e2021203118 Assembly and manipulation of a prototypical n-heterocyclic carbene with a metalloporphyrin pedestal on a solid surface, Peter Knecht, Bodong Zhang, Joachim Reichert, David A Duncan, Martin Schwarz, Felix Haag, Paul T P Ryan, Tien-Lin Lee, Peter S Deimel, Peter Feulner, Francesco Allegretti, Willi Auwärter, Guillaume Médard, Ari Paavo Seitsonen, Johannes V Barth and Anthoula Chrysa Papageorgiou Journal of the American Chemical Society 143 (2021) 4433-4439 Interaction of cyclosporin A molecules with alkali and transition metal atoms on Cu(111), Yuanyuan Guo, Li Jiang, Ari Paavo Seitsonen, Bodong Zhang, Joachim Reichert, Anthoula Chrysa Papageorgiou and Johannes V Barth Chemical Communications 57 (2021) 2923-2926 Tunable Interface of Ruthenium Porphyrins and Silver, Peter Knecht, Paul T P Ryan, David A Duncan, Li Jiang, Joachim Reichert, Peter S Deimel, Felix Haag, Johannes T Küchle, Francesco Allegretti, Tien-Lin Lee, Martin Schwarz, Manuela Garnica, Willi Auwärter, Ari Paavo Seitsonen, Johannes V Barth and Anthoula Chrysa Papageorgiou Journal of Physical Chemistry C 125 (2021) 3215-3224 Fluorescent silica MCM-41 nanoparticles based on flavonoids: Direct post-doping encapsulation and spectral characterization, Anton Landström, Silvia Leccese, Hagop Abadian, Jean-François Lambert, Isabella Concina, Stefano Protti, Ari Paavo Seitsonen and Alberto Mezzetti Dyes and Pigments 185A (2021) 108870 Electron spectroscopies of 3-hydroxyflavone and 7-hydroxyflavone in MCM-41 silica nanoparticles and in acetonitrile solutions. Experimental data and DFT/TD-DFT calculations, Anton Landström, Ari Paavo Seitsonen, Silvia Leccese, Hagop Abadian, Jean-François Lambert, Stefano Protti, Isabella Concina and Alberto Mezzetti Data in Brief 34 (2021) 106630 Graphene-ionic liquid interfacial potential drop from DFT-MD simulations, Heigo Ers, Meeri Lembinen, Maksim Misin, Ari Paavo Seitsonen, Maxim V Fedorov and Vladislav B Ivaništšev The Journal of Physical Chemistry C 124 (2020) 19548-19555 Charge State Control of F16CoPc on h-BN/Cu(111), Mathias Pörtner, Yinying Wei, Alexander Riss, Knud Seufert, Manuela Garnica, Johannes V Barth, Ari Paavo Seitsonen, Lars Diekhöner and Willi Auwärter Advanced Materials Interfaces 7 (2020) 2000080 Velocity autocorrelations across the molecular-atomic fluid transformation in hydrogen under pressure, Giancarlo Ruocco, Taras Bryk, Carlo Pierleoni and Ari Paavo Seitsonen Condensed Matter Physics 23 (2020) 23607 Characterisation of molecular-atomic transformation in fluid hydrogen under pressure via long-wave length asymptote of charge density fluctuations, Taras Bryk, Carlo Pierleoni, Giancarlo Ruocco and Ari Paavo Seitsonen Journal of Molecular Liquids 312 (2020) 113274 Bottom up fabrication of a metal supported oxo-metal porphyrin, David A Duncan, Peter S Deimel, Alissa Wiengarten, Mateusz Paszkiewicz, Pablo Casado Aguilar, Robert G Acres, Florian Klappenberger, Willi Auwärter, Ari Paavo Seitsonen, Johannes V Barth and Francesco Allegretti Journal of Physical Chemistry C 123 (2019) 31011-31025 Understanding the superior stability of single-molecule magnets on an oxide film, Michał Studniarek, Christian Wäckerlin, Aparajita Singha, Romana Baltic, Katharina Diller, Fabio Donati, Stefano Rusponi, Harald Brune, Yanhua Lan, Svetlana Klyatskaya, Mario Ruben, Ari Paavo Seitsonen and Jan Dreiser Advanced Science 6 (2019) 1901736 Benchmarking van der Waals-treated DFT: The case of hexagonal boron nitride and graphene on Ir(111), Fabian Schulz, Peter Liljeroth and Ari Paavo Seitsonen Physical Review Materials 3 (2019) 084001 Synthesizing highly regular single-layer alkynyl-silver networks at the micrometer scale via gas-mediated surface reaction, Yi-Qi Zhang, Tobias Paintner, Raphael Hellwig, Felix Haag, Francesco Allegretti, Peter Feulner, Svetlana Klyatskaya, Mario Ruben, Ari Paavo Seitsonen, Johannes V Barth and Florian Klappenberger Journal of the American Chemical Society 141 (2019) 5087-5091 Circular dichroism and angular deviation in x-ray absorption spectra of Dy2ScN@C80 single-molecule magnets on h-BN/Rh(111), Thomas Greber, Ari Paavo Seitsonen, Adrian Hemmi, Jan Dreiser, Roland Stania, F Matsui, Matthias Muntwiler, A A Popov and Rasmus Westerström Physical Review Materials 3 (2019) 014409 Solvent effects on the vibrational spectrum of 3-hydroxyflavone, Ari Paavo Seitsonen, Abdenacer Idrissi, Stefano Protti and Alberto Mezzetti Journal of Molecular Liquids 275 (2018) 723-728 Epitaxial synthesis of blue phosphorene, Wei Zhang, Hanna Enriquez, Yongfeng Tong, Azzedine Bendounan, Abdelkader Kara, Ari Paavo Seitsonen, Andrew J Mayne, Gérald Dujardin and Hamid Oughaddou Small 14 (2018) 1804066 Electrostatic interaction across a single-layer carbon shell, Roland Stania, Ari Paavo Seitsonen, D Kunhardt, B Büchner, A A Popov, Matthias Muntwiler and Thomas Greber Journal of Physical Chemistry Letters 9 (2018) 3586-3590 An electron acceptor molecule in a nanomesh: F4TCNQ on h-BN/Rh(111), Huanyao Cun, Ari Paavo Seitsonen, Silvan Roth, Silvio Decurtins, Shi-Xia Liu, Jürg Osterwalder and Thomas Greber Surface Science 678 (2018) 183-188 Elemental identification by combining atomic force microscopy and Kelvin probe force microscopy, Fabian Schulz, Juha Ritala, Ondrej Krejci, Ari Paavo Seitsonen, Adam S Foster and Peter Liljeroth ACS Nano 12 (2018) 5274-5283 Lanthanide-directed assembly of interfacial coordination architectures - from complex networks to functional nanosystems, David Écija, José I Urgel, Ari Paavo Seitsonen, Willi Auwärter and Johannes V Barth Account of Chemical Research 51 (2018) 365-375 Complex supramolecular interfacial tessellation through convergent multi-step reaction of a dissymmetric simple organic precursor, Yi-Qi Zhang, Mateusz Paszkiewicz, Ping Du, Liding Zhang, Tao Lin, Zhi Chen, Svetlana Klyatskaya, Mario Ruben, Ari Paavo Seitsonen, Johannes V Barth and Florian Klappenberger Nature Chemistry 10 296-304 (2018) Advanced capabilities for materials modelling with Quantum ESPRESSO, Oliviero Andreussi, Thomas Brumme, Oana Bunau, Marco Buongiorno Nardelli, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Matteo Cococcioni, Nicola Colonna, Ivan Carnimeo, Andrea Dal Corso, Stefano de Gironcoli, Pietro Delugas, Robert DiStasio, Andrea Ferretti, Andrea Floris, Guido Fratesi, Giorgia Fugallo, Ralph Gebauer, Uwe Gerstmann, Feliciano Giustino, Tommaso Gorni, Junteng Jia, Mitsuaki Kawamura, Hsin-Yu Ko, Anton Kokalj, Emine Küçükbenli, Michele Lazzeri, Margherita Marsili, Nicola Marzari, Francesco Mauri, Ngoc Linh Nguyen, Huy-Viet Nguyen, Alberto Otero-de-la-Roza, Lorenzo Paulatto, Samuel Poncé, Paolo Giannozzi, Dario Rocca, Riccardo Sabatini, Biswajit Santra, Martin Schlipf, Ari Paavo Seitsonen, Alexander Smogunov, Iurii Timrov, Timo Thonhauser, Paolo Umari, Nathalie Vast, Xifan Wu and Stefano Baroni Journal of Physics: Condensed Matter 29 (2017) 465901 N-heterocyclic carbenes on the close packed coinage metal surfaces: Bis-carbene metal adatom bonding scheme of monolayer films on Au, Ag and Cu, Jiang Li, Bodong Zhang, Guillaume Médard, Ari Paavo Seitsonen, Felix Haag, Francesco Allegretti, Joachim Reichert, Bernhard Kuster, Johannes V Barth and Anthoula Chrysa Papageorgiou Chemical Science 8 (2017) 8301-8308 Corrugation in the weakly interacting hexagonal-BN/Cu(111) system: Structure determination by combining noncontact atomic force microscopy and X-ray standing waves, Martin Schwarz, Alexander Riss, Manuela Garnica, Jacob Ducke, Peter S Deimel, David A Duncan, Pardeep Kumar Thakur, Tien-Lin Lee, Ari Paavo Seitsonen, Johannes V Barth, Francesco Allegretti and Willi Auwärter ACS Nano 11 (2017) 9151-9161 Sensitivity of photoelectron diffraction to conformational changes of adsorbed molecules: Tetra-tert-butyl-azobenzene/Au(111), A Schuler, M Greif, Ari Paavo Seitsonen, G Mette, L Castiglioni, Jürg Osterwalder and Matthias Hengsberger Structural Dynamics 4 (2017) 015101 Epitaxy-induced assembly and enantiomeric switching of an on-surface formed dinuclear organocobalt complex, Raphael Hellwig, Tobias Paintner, Zhi Chen, Mario Ruben, Ari Paavo Seitsonen, Florian Klappenberger, Harald Brune and Johannes V Barth ACS Nano 11 (2017) 1347-1359 Melting temperature of water: DFT-based molecular dynamics simulations with D3 dispersion correction, Ari Paavo Seitsonen and Taras Bryk Physical Review B 94 (2016) 184111 Isomerism of trimeric aluminium complexes in aqueous environments: Exploration via DFT-based metadynamics simulation, Giorgio Lanzani, Ari Paavo Seitsonen, Marcella Iannuzzi, Kari Laasonen and Simo Olavi Pehkonen The Journal of Physical Chemistry B 120 (2016) 11800-11809 Ab initio molecular dynamics study of collective excitations in liquid H2O and D2O: Effect of dispersion corrections, Taras Bryk and Ari Paavo Seitsonen Condensed Matter Physics 19 (2016) 23604 Dispersion effect in SiO2 polymorphs: An ab initio study, Henri Hay, Guillaume Ferlat, Michele Casula, Ari Paavo Seitsonen and Francesco Mauri Physical Review B 92 (2015) 144111 Sulphur radical species form gold deposits on Earth, Gleb S Pokrovski, Maria A Kokh, Damien Guillaume, Anastassia Y Borisova, Pascal Gisquet, Jean-Louis Hazemann, Eric Lahera, William Del Net, Olivier Proux, Denis Testemale, Volker Haigis, Romain Jonchière, Ari Paavo Seitsonen, Guillaume Ferlat, Rodolphe Vuilleumier, Antonino Marco Saitta, Marie-Christine Boiron and Jean Dubessy The Proceedings of the National Academy of Sciences of the USA 112 (2015) 13484-13489 Chiral modification of platinium: Ab initio study of the effect of hydrogen co-adsorption on stability and geometry of adsorbed cinchona alkaloids, Konstanze R Hahn, Ari Paavo Seitsonen and Alfons Baiker Physical Chemistry Chemical Physics 17 (2015) 27615-27629 Electronic structure of reconstructed Au(111) studied with density functional theory, Ari Paavo Seitsonen Surface Science 643 (2016) 150-155 Pressure-induced emergence of unusually high-frequency transverse excitations in a liquid alkali metal: Evidence of two types of collective excitations contributing to the transverse dynamics at high pressures, Taras Bryk, Giancarlo Ruocco, Tullio Scopigno and Ari Paavo Seitsonen, The Journal of Chemical Physics 143 (2015) 104502 Proton disorder in cubic ice: effect on the electronic and optical properties, Viviana Garbuio, Michele Cascella, Ihor Kupchak, Olivia Pulci and Ari Paavo Seitsonen, The Journal of Chemical Physics 143 (2015) 084507 Many-body transitions in a single molecule visualised by scanning tunnelling microscopy, Fabian Schulz, Mari Ijäs, Robert Drost, Sampsa K Hämäläinen, Ari Harju, Ari Paavo Seitsonen and Peter Liljeroth, Nature Physics 11 (2015) 229-234 Functionalisation of CeO2(111) by deposition of small Ni clusters: Effect on CO2 adsorption and O vacancy formation, Konstanze R Hahn, Ari Paavo Seitsonen, Marcella Iannuzzi and Jürg Hutter, ChemCatChem 7 (2015) 625-634 Carbon dioxide in silicate melts at upper mantle conditions: Insights from atomistic simulations, Rodolphe Vuilleumier, Ari Paavo Seitsonen, Nicolas Sator and Bertrand Guillot, Chemical Geology 418 (2015) 77-88 Combined experiment and theory approach in surface chemistry: Stairway to heaven, Kai Exner, Franziska Heß, Herbert Over and Ari Paavo Seitsonen, Surface Science 640 (2015) 165-180 Chemical reactions on metal-supported hexagonal boron nitride investigated with density functional theory, Pauline Bacle, Ari Paavo Seitsonen, Marcella Iannuzzi and Jürg Hutter, CHIMIA 68 (2014) 596 Formation, migration and clustering of point defects in CuInSe2 from first principles, Laura E Oikkonen, Maria G Ganchenkova, Ari Paavo Seitsonen and Risto M Nieminen, Journal of Physics: Condensed Matter 26 (2014) 345501 Structure, equation of state and transport properties of molten calcium carbonate (CaCO3) by atomistic simulations, Rodolphe Vuilleumier, Ari Paavo Seitsonen, Nicolas Sator and Bertrand Guillot, Geochimica et Cosmochimica Acta 141 (2014) 547-566 Charge-density correlations in pressurised liquid lithium calculated using ab initio molecular dynamics, Taras Bryk, Ivan Klevets, Giancarlo Ruocco, Tullio Scopigno and Ari Paavo Seitsonen, Physical Review B 90 (2014) 014202 Epitaxial hexagonal boron nitride on Ir(111): A work function template, Fabian Schulz, Robert Drost, Sampsa K Hämäläinen, Thomas Demonchaux, Ari Paavo Seitsonen and Peter Liljeroth, Physical Review B 89 (2014) 235429 Five-vertex lanthanide coordination on surfaces: A route to sophisticated nanoarchitectures and tessellations, José I Urgel, David Ecija, Willi Auwärter, Anthoula Chrysa Papageorgiou, Ari Paavo Seitsonen, Saranyan Vijayaraghavan, Sushobhan Joshi, Sybille Fischer, Joachim Reichert and Johannes V Barth, Journal of Physical Chemistry C 118 (2014) 12908-12915 Dehalogenation and coupling of a polycyclic hydrocarbon on an atomically thin insulator, Thomas Dienel, Jaime Gómez-Díaz, Ari Paavo Seitsonen, Roland Widmer, Marcella Iannuzzi, Kevin Radican, Hermann Sachdev, Klaus Müllen, Jürg Hutter and Oliver Gröning, ACS Nano 8 (2014) 6571-6579 Self-assembly and chemical modifications of bisphenol A on Cu(111): Interplay between ordering and thermally activated stepwise deprotonation, Sybille Fischer, Anthoula Chrysa Papageorgiou, Julian A Lloyd, Seung Cheol Oh, Katharina Diller, Francesco Allegretti, Florian Klappenberger, Ari Paavo Seitsonen, Joachim Reichert and Johannes V Barth, ACS Nano 8 (2014) 207-215 Control of molecular organisation and energy level alignment by an electronically nanopatterned boron nitride template, Sushobhan Joshi, Felix Bischoff, Ralph Koitz, David Ecija, Knud Seufert, Ari Paavo Seitsonen, Jürg Hutter, Katharina Diller, José I Urgel, Hermann Sachdev, Johannes V Barth and Willi Auwárter, ACS Nano 8 (2014) 430-442 Effect of sodium incorporation into CuInSe2 from first principles, Laura E Oikkonen, Maria G Ganchenkova, Ari Paavo Seitsonen and Risto M Nieminen, Journal of Applied Physics 114 (2013) 083503 Dynamical crossover at the liquid-liquid transformation of a compressed molten alkali metal, Taras Bryk, Simone De Panfilis, Federico A Gorelli, Eugene Gregoryanz, Michael Krisch, Giancarlo Ruocco, Mario Santoro, Tullio Scopigno and Ari Paavo Seitsonen, Physical Review Letters 111 (2013) 077801 Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory, Ralph Koitz, Ari Paavo Seitsonen, Marcella Iannuzzi and Jürg Hutter, Nanoscale 5 (2013) 5589-5595 Five-vertex Archimedean surface tessellation by lanthanide-directed molecular self-assembly, David Écija, José I Urgel, Anthoula Chrysa Papageorgiou, Sushobhan Joshi, Willi Auwärter, Ari Paavo Seitsonen, Svetlana Klyatskaya, Mario Ruben, Sybille Fischer, Saranyan Vijayaraghavan, Joachim Reichert and Johannes V Barth, The Proceedings of the National Academy of Sciences of the USA 110 (2013) 6678-6681 Mass transport in CuInSe2 from first principles, Laura E Oikkonen, Maria G Ganchenkova, Ari Paavo Seitsonen and Risto M Nieminen, Journal of Applied Physics 113 (2013) 133510 Combined ARPES and STM study of Pb/Au(111) Moiré structure: One overlayer, two symmetries, Alberto Crepaldi, Stéphane Pons, E Frantzeskakis, F Calleja, M Etzkorn, Ari Paavo Seitsonen, Klaus Kern, Harald Brune and Marco Grioni, Physical Review B 87 (2013) 115138 Photoelectron diffraction in the x-ray and ultraviolet regime: Sn-phthalocyanine on Ag(111), Michael Greif, Luca Castiglioni, Ari Paavo Seitsonen, Silvan Roth, Jürg Osterwalder and Matthias Hengsberger, Physical Review B 87 (2013) 085429 Hexagonal boron nitride on transition metal surfaces, Jaime Gómez Díaz, Yun Ding, Ralph Koitz, Ari Paavo Seitsonen, Marcella Iannuzzi and Jürg Hutter, Theoretical Chemistry Accounts 132 (2013) 1350 Coverage effect of the CO2 adsorption mechanisms on CeO2(111) by first principles analysis, Konstanze R Hahn, Marcella Iannuzzi, Ari Paavo Seitsonen and Jürg Hutter, The Journal of Physical Chemistry C 117 (2013) 1701-1711 Extracting chemical information from plane wave calculations by a "fuzzy atoms" analysis, Imre Bakó, Andras Stirling, Ari Paavo Seitsonen and I Mayer, Chemical Physics Letters 563 (2013) 97-101 Silver in geological fluids from in situ X-ray absorption spectroscopy and first-principles molecular dynamics, Gleb S Pokrovski, Jacques Roux, Guillaume Ferlat, Romain Jonchière, Ari Paavo Seitsonen, Rodolphe Vuilleumier and Jean-Louis Hazemann, Geochimica et Cosmochimica Acta 106 (2013) 501-523 Nature of the attractive interaction between proton acceptors and organic ring systems, Emmanuel Arras, Ari Paavo Seitsonen, Florian Klappenberger and Johannes V Barth, Physical Chemistry Chemical Physics 14 (2012) 15995-16001 Hidden polymorphs drive vitrification in B2O3, Guillaume Ferlat, Ari Paavo Seitsonen, Michele Lazzeri and Francesco Mauri, Nature Materials 11 (2012) 925-929 Electronic structure of an organic/metal interface: Pentacene/Cu(110), Kathrin Müller, Ari Paavo Seitsonen, Thomas Brugger, James Westover, Thomas Greber, Thomas A Jung and Abdelkader Kara, Journal of Physical Chemistry C 116 (2012) 23465-23471 Boron nitride on Cu(111): An electronically corrugated monolayer, Sushobhan Joshi, David Ecija, Ralph Koitz, Marcella Iannuzzi, Ari Paavo Seitsonen, Jürg Hutter, Hermann Sachdev, Saranyan Vijayaraghavan, Felix Bischoff, Knud Seufert, Johannes V Barth and Willi Auwärter, NanoLetters 12 (2012) 5821-5828 Redirecting focus in CuInSe2 research towards selenium-related defects, Laura E Oikkonen, Maria G Ganchenkova, Ari Paavo Seitsonen and Risto M Nieminen, Physical Review B 86 (2012) 165115 Adsorption of silicon on Au(110): An ordered two dimensional surface alloy, Hanna Enriquez, Andrew Mayne, Abdelkader Kara, Sébastien Vizzini, Silvan Roth, Boubekeur Lalmi, Ari Paavo Seitsonen, Bernard Aufray, Thomas Greber, Rachid Belkhou, Gérald Dujardin and Hamid Oughaddou, Applied Physics Letters 101 (2012) 021605 Selective supramolecular fullerene-porphyrin interactions and switching in surface-confined C60-Ce(TPP)2 dyads, Saranayan Vijayaraghavan, David Ecija, Willi Auwärter, Sushobhan Joshi, Knud Seufert, Ari Paavo Seitsonen, Kentaro Tashiro and Johannes V Barth, NanoLetters 12 (2012) 4077 Structure and dynamics of liquid water from ab initio molecular dynamics - Comparison of BLYP, PBE and revPBE density functionals with and without van der Waals corrections, I-Chun Lin, Ari Paavo Seitsonen, Ivano Tavernelli and Ursula Röthlisberger, Journal of Chemical Theory and Computation, 8 (2012) 3902-3910 Effect of dispersion on the structure and dynamics of the ionic liquid 1-ethyl-3-methylimidazolium thiocyanate, Alfonso S Pensado, Martin Brehm, Jens Thar, Ari Paavo Seitsonen and Barbara Kirchner, ChemPhysChem 13 (2012) 1845-1853 Chemical transformations drive complex self-assembly of uracil on close-packed coinage metal surfaces, Anthoula Chrysa Papageorgiou, Sybille Fischer, Joachim Reichert, Katharina Diller, Florian Blobner, Florian Klappenberger, Francesco Allegretti, Ari Paavo Seitsonen and Johannes V Barth, ACS Nano 6 (2012) 2477-2486 "First-Principles" kinetic Monte Carlo simulations revisited: CO oxidation over RuO2(110), Franziska Hess, Attila Farkas, Ari Paavo Seitsonen and Herbert Over, Journal of Computational Chemistry 33 (2012) 757-766 A Hierarchically Organised Bimolecular Ladder-Network Exhibiting Guided One-Dimensional Diffusion, Younes Makoudi, Emmanuel Arras, Nenad Kepĉija, Wolfgang Krenner, Svetlana Klyatskaya, Florian Klappenberger, Mario Ruben, Ari Paavo Seitsonen and Johannes V Barth, ACS Nano 6 (2012) 549-556 A review on silicene - New candidate for electronics, Abdelkader Kara, Hanna Enriquez, Ari Paavo Seitsonen, LC Lew Yan Voon, Sébastien Vizzini, Bernard Aufray and Hamid Oughaddou, Surface Science Reports 67 (2012) 1-18 Adsorption of chlorine on Ru(0001): A combined density functional theory and quantitative low energy electron diffraction study, Jan Philipp Hofmann, Stefan F Rohrlack, Franziska Heß, Jan C Goritzka, Philipp P T Krause, Ari Paavo Seitsonen, Wolfgang Moritz and Herbert Over, Surface Science 606 (2012) 297-304 From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems, Mathieu Salanne, Leonardo J A Siqueira, Ari Paavo Seitsonen, Paul A Madden and Barbara Kirchner, Faraday Discussions 154 (2012) 171-188 van der Waals effects in ab initio water at ambient and supercritical conditions, Romain Jonchière, Ari Paavo Seitsonen, Guillaume Ferlat, A Marco Saitta and Rodolphe Vuilleumier, Journal of Chemical Physics 135 (2011) 154503 Vacancies in CuInSe2: New insights from hybrid-functional calculations, Laura E Oikkonen, Maria G Ganchenkova, Ari Paavo Seitsonen and Risto M Nieminen, Journal of Physics: Condensed Matter 23 (2011) 422202 Growth and characterisation of fullerene nanocrystals on NaCl/Au(111), Frédéric Rossel, Marina Pivetta, Franĉois Patthey, Elizabeta Ćavar, Ari Paavo Seitsonen and Wolf-Dieter Schneider, Physical Review B 84 (2011) 075426 Oxidation of HCl over TiO2-Supported RuO2: A Density Functional Theory Study, Ari Paavo Seitsonen and Herbert Over, Journal of Physical Chemistry C 114 (2010) 22624-22629 Strong 3p-T1u hybridisation in Ar@C60, Martin Morscher, Ari Paavo Seitsonen, S Ito, H Takagi, N Dragoe and Thomas Greber, Physical Review A 82 (2010) 051201 Dynamic response of chlorine atoms on a RuO2(110) model catalyst surface, Jan Philipp Hofmann, Stefan Zweidinger, Ari Paavo Seitsonen, Attila Farkas, Marcus Knapp, Olivier Balmes, Edvin Lundgren, Jesper N Andersen and Herbert Over, Physical Chemistry Chemical Physics 12 (2010) 15358-15366 Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water and ammonia, Ari Paavo Seitsonen, A Marco Saitta, Tobias Wassmann, Michele Lazzeri and Francesco Mauri, Physical Review B 82 (2010) 115425 Site-specific atomically precise bottom-up fabrication of graphene nanoribbons, Jinming Cai, Pascal Ruffieux, Rached Jaafar, Marco Bieri, Thomas Braun, Stephan Blankenburg, Matthias Muoth, Ari Paavo Seitsonen, Moussa Saleh, Xinliang Feng, Klaus Müllen and Roman Fasel, Nature 466 (2010) 470-473 Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111), Willi Auwärter, Knud Seufert, Florian Klappenberger, Joachim Reichert, Alexander Weber-Bargioni, Alberto Verdini, Dean Cvetko, Martina Dell'Angela, Luca Floreano, Albano Cossaro, Gregor Bavdek, Alberto Morgante, Ari Paavo Seitsonen and Johannes V Barth, Physical Review B 81 (2010) 245403 Hydrogen-promoted chlorination of RuO2(110), Jan Philipp Hofmann, Stefan Zweidinger, Marcus Knapp, Ari Paavo Seitsonen, Karina Schulte, Jesper N Andersen, Edvin Lundgren and Herbert Over, Journal of Physical Chemistry C 114 (2010) 10901-10909 SiCCSi antisite pairs in SiC identified as paramagnetic defects with strongly anisotropic orbital quenching, Uwe Gerstmann, Ari Paavo Seitsonen, Davide Ceresoli, Francesco Mauri, H J von Bardeleben, J L Cantin and J Garcia Lopez, Physical Review B 81 (2010) 195208 First-principles theory of orbital magnetisation, Davide Ceresoli, Uwe Gerstmann, Ari Paavo Seitsonen and Francesco Mauri, Physical Review B 81 (2010) 060409 Clar's theory, π-electron distribution and geometry of graphene nanoribbons Tobias Wassmann, Ari Paavo Seitsonen, A Marco Saitta, Michele Lazzeri and Francesco Mauri, Journal of the American Chemical Society 132 3440-3451 (2010) Kondo-Effect of substitutional cobalt impurities at copper surfaces, Peter Wahl, Ari Paavo Seitsonen, Lars Diekhöner, M Alexander Schneider and Klaus Kern, New Journal of Physics 11 113015 (2009) Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids, Jens Thar, Martin Brehm, Ari Paavo Seitsonen and Barbara Kirchner, Journal of Physical Chemistry B, 113 15129-15132 (2009) Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials, Paolo Giannozzi, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Guido L Chiarotti, Matteo Cococcioni, Ismaila Dabo, Andrea Dal Corso, Stefano de Gironcoli, Stefano Fabris, Guido Fratesi, Ralph Gebauer, Uwe Gerstmann, Christos Gougoussis, Anton Kokalj, Michele Lazzeri, Layla Martin-Samos, Nicola Marzari, Francesco Mauri, Riccardo Mazzarello, Stefano Paolini, Alfredo Pasquarello, Lorenzo Paulatto, Carlo Sbraccia, Sandro Scandolo, Gabriele Sclauzero, Ari Paavo Seitsonen, Alexander Smogunov, Paolo Umari and Renata M Wentzcovitch, Journal of Physics: Condensed Matter 21 395502 (2009) Reaction mechanism of ammonia oxidation over RuO2(110): A combined theory/experiment approach, Ari Paavo Seitsonen, D Crihan, Markus Knapp, A Resta, Edvin Lundgren, J N Andersen and Herbert Over, Surface Science, 603 (2009) L113-L116 First-principles calculations of x-ray absorption in a scheme based on ultrasoft pseudopotentials: From alpha-quartz to high-Tc compounds, Christos Gougoussis, Matteo Calandra, Ari Paavo Seitsonen and Francesco Mauri, Physical Review B 80 075102 (2009) Intimate Interplay of Theory and Experiments in Model Catalysis, Ari Paavo Seitsonen and Herbert Over, Surface Science - Gerhard Ertl Festschrift 603 1717-1723 (2009) Supramolecular control of the magnetic anisotropy in two-dimensional high-spin Fe arrays at a metal interface, Pietro Gambardella, Sebastian Stepanow, Alexandre Dmitriev, Jan Honolka, Frank M F de Groot, Magalí Lingenfelder, Subhra Sen Gupta, D D Sarma, Peter Bencok, Stefan Stanescu, Sylvain Clair, Stéphane Pons, Nian Lin, Ari Paavo Seitsonen, Harald Brune, Johannes V Barth and Klaus Kern, Nature Materials 8 189-193 (2009) Intrinsic charge transfer gap in NiO from Ni K-edge x-ray absorption spectroscopy, Christos Gougoussis, Matteo Calandra, Ari Paavo Seitsonen, Christian Brouder, Abhay Shukla and Francesco Mauri, Physical Review B 79 045118 (2009) Importance of van der Waals Interactions in Liquid Water, I-Chun Lin, Ari Paavo Seitsonen, Maurício D Coutinho-Neto, Ivano Tavernelli and Ursula Röthlisberger, Journal of Physical Chemistry B 113 1127-1131 (2009) X-ray linear dichroism in cubic compounds: The case of Cr3+ in MgAl2O4, Amélie Juhin, Christian Brouder, Marie-Anne Arrio, Delphine Cabaret, Philippe Sainctavit, Etienne Balan, Amélie Bordage, Ari Paavo Seitsonen, Georges Calas, Sigrid G Eeckhout and Pieter Glatzel, Physical Review B 78 195103 (2008) Structure, stability, edge states and aromaticity of graphene ribbons, Tobias Wassmann, Ari Paavo Seitsonen, A Marco Saitta, Michele Lazzeri and Francesco Mauri, Physical Review Letters 101 096402 (2008) Boroxol rings in liquid and vitreous B2O3 from first principles, Guillaume Ferlat, Thibault Charpentier, Ari Paavo Seitsonen, Akira Takada, Michele Lazzeri, Laurent Cormier, Georges Calas and Francesco Mauri, Physical Review Letters 101 065504 (2008) Reaction mechanism of the oxidation of HCl over RuO2(110), S Zweidinger, Daniela Crihan, Markus Knapp, Jan Philipp Hofmann, Ari Paavo Seitsonen, C J Weststrate, Edvin Lundgren, Jens N Andersen and Herbert Over, Journal of Physical Chemistry C 112 (2008) 9966-9969 Interaction of cerium atoms with surface-anchored porphyrin molecules, A Weber-Bargioni, J Reichert, Ari Paavo Seitsonen, W Auwärter, A Schiffrin and Johannes V Barth, Journal of Physical Chemistry C 112 (2008) 3453-3455 Heterogeneous oxidation catalysis on ruthenium: bridging the pressure and materials gaps and beyond, Jens Assmann, V Narkhede, N A Breuer, Martin Muhler, Ari Paavo Seitsonen, Markus Knapp, Daniela Crihan, Attila Farkas, G Mellau and Herbert Over, Journal of Physics: Condensed Matter 20 (2008) 184017 Electronic structure at the C60-metal interface: An angle-resolved photoemission and first-principles study, Anna Tamai, Ari Paavo Seitsonen, Felix Baumberger, M Hengsberger, Z-X Shen, Thomas Greber and Jürg Osterwalder, Physical Review B 77 (2008) 075134 Stable Deacon Process for HCl Oxidation over RuO2, Daniela Crihan, Marcus Knapp, Stefan Zweidinger, Edvin Lundgren, Cornelis J Weststrate, Jesper N Andersen, Ari Paavo Seitsonen and Herbert Over, Angewandte Chemie 47 (2008) 2161-2164 (International edition) Comment on "CO oxidation on ruthenium: The nature of the active catalytic surface", Herbert Over, Martin Muhler and Ari Paavo Seitsonen, Surface Science 601 (2007) 5659-5662 Korbförmige Kohlenwasserstoffe auf Metalloberflächen: Symmetrieunverträglichkeit und Enantiomorphie von Corannulen auf Cu(110), Manfred Parschau, Roman Fasel, Karl-Heinz Ernst, Oliver Gröning, Louis Brandenberger, Richard Schillinger, Thomas Greber, Ari Paavo Seitsonen, Yao-Ting Wu and Jay S. Siegel, Angewandte Chemie 119 (2007) 8406-8409 Ionic Liquids from Car-Parrinello Simulations. 2. Structural Diffusion Leading to Large Anions in Chloraluminate Ionic Liquids, Barbara Kirchner and Ari Paavo Seitsonen, Inorganic Chemistry 46 (2007) 2751-2754 Complex Interaction of Hydrogen with the RuO2(110) Surface, Marcus Knapp, Daniela Crihan, Ari Paavo Seitsonen, Edvin Lundgren, A. Resta, J. N. Andersen and Herbert Over, Journal of Physical Chemistry C 111 (2007) 5363-5373 Comment on "Interaction of Hydrogen with RuO2(110) Surfaces: Activity Differences between Various Oxygen Species", Daniela Crihan, Marcus Knapp, Ari Paavo Seitsonen and Herbert Over, Journal of Physical Chemistry B 110 (2006) 22947 Asymmetry Induction by Cooperative Intermolecular Hydrogen Bonds in Surface-Anchored Layers of Achiral Molecules, Alexandre Dmitriev, Hannes Spillmann, Sebastian Stepanow, Thomas Strunskus, Christof Wöll, Ari Paavo Seitsonen, Magalí Lingenfelder, Nian Lin, Johannes V Barth and Klaus Kern, ChemPhysChem 7 (2006) 2197-2204 Large dispersion of incoherent spectral features in highly ordered C60 chains, Anna Tamai, Ari Paavo Seitsonen, Thomas Greber and Jürg Osterwalder, Physical Review B 74 (2006) 085407 Electronic structure of an ordered Pb/Ag(111) surface alloy: Theory and experiment, D Pacilé, C R Ast, M Papagno, C Da Silva, L Moreschini, M Falub, Ari Paavo Seitsonen and Marco Grioni, Physical Review B 73 (2006) 245429 Unusual Process of Water Formation on RuO2(110) by Hydrogen Exposure at Room Temperature, Marcus Knapp, Daniela Crihan, Ari Paavo Seitsonen, A Resta, Edvin Lundgren, Jepsen N Andersen, Michael Schmid, Peter Varga and Herbert Over, Journal of Physical Chemistry B 110 (2006) 14007-14010 Ionic Liquids from Car-Parrinello Simulations, Part I: Liquid AlCl3, Barbara Kirchner, Ari Paavo Seitsonen and Jürg Hutter, Journal of Physical Chemistry B 110 (2006) 11475-11480 Density functional theory analysis of carboxylate-bridged diiron units in two-dimensional metal-organic grids, Ari Paavo Seitsonen, Magalí Lingenfelder, Hannes Spillmann, Alexandre Dmitriev, Sebastian Stepanow, Nian Lin, Klaus Kern and Johannes V Barth, Journal of the American Chemical Society 128 (2006) 5634-5635 Molecular dynamics simulation of liquid water: Hybrid density functionals, Teodora Todorova, Ari Paavo Seitsonen, Jürg Hutter, I-Feng W Kuo and Christopher J Mundy, Journal of Physical Chemistry B 110 (2006) 3685-3691 Ultrathin Rh films on Ru(0001): Oxidation in confinement, Yunbin He, Ari Paavo Seitsonen and Herbert Over, Journal of Chemical Physics 124 (2006) 034706 LEED and DFT investigation on the (2x2)-S overlayer on Co(0001), J Lahtinen, P Kantola, S Jaatinen, K Habermehl-Cwirzena, P Salo, J Vuorinen, M Lindroos, K Pussi and Ari Paavo Seitsonen, Surface Science 599 (2005) 113-121 Irregular stacking sequence in the initial growth of ultrathin Rh films on Ru(0001), Yunbin He, Ari Paavo Seitsonen and Herbert Over, Physical Review B 72 (2005) 075432 Doping-induced reorientation of C60 molecules on Ag(111), Anna Tamai, Ari Paavo Seitsonen, Roman Fasel, Z-X Shen, Jürg Osterwalder and Thomas Greber, Physical Review B 72 (2005) 085421 Rocking-motion-induced charging of C60 on h-BN/Ni(111), Matthias Muntwiler, W Auwärter, Ari Paavo Seitsonen, Jürg Osterwalder and Thomas Greber Physical Review B 71 (2005) 121402(R)-1-4 Hydrogen Transfer Reaction on the Surface of an Oxide Catalyst, Marcus Knapp, Daniela Crihan, Ari Paavo Seitsonen and Herbert Over, Journal of the American Chemical Society 127 (2005) 3236-3237 Understanding the Structural Deactivation of Ruthenium Catalysts on an Atomic Scale under both Oxidizing and Reducing Conditions, Jens Aßmann, Daniela Crihan, Marcus Knapp, Edvin Lundgren, Elke Löffler, Martin Muhler, Vijay Narkhede, Herbert Over, Michael Schmid, Ari Paavo Seitsonen and Peter Varga, Angewandte Chemie 117 (2005) 939-942 The (sqrt7xsqrt7)R19.1-C6H6 Adsorption Structure on Co{0001}: a Combined Tensor LEED and DFT Study, Katariina Pussi, Matti Lindroos, Karin Habermehl-Cwirzen, Jukka Katainen, Jouko Lahtinen, Ari Paavo Seitsonen, Surface Science 572 (2004) 1-10 Catalytic Activity of the RuO2(100) Surface in the Oxidation of CO, Marcus Knapp, Ari Paavo Seitsonen, Young Doek Kim and Herbert Over, Journal of Physical Chemistry B 108 (2004) 14585-14590; GERHARD ERTL FESTSCHRIFT STM Study of Terephthalic Acid Self-Assembly on Au(111): Hydrogen-bonded sheets on an inhomogeneous substrate, Sylvain Clair, Stéphane Pons, Ari Paavo Seitsonen, Harald Brune, Johannes V Barth, Journal of Physical Chemistry B 108 (2004) 14392-14397; GERHARD ERTL FESTSCHRIFT Visualisation of Atomic Processes on Ruthenium Dioxide using Scanning Tunneling Microscopy, Herbert Over, Marcus Knapp, Edvin Lundgren, Ari Paavo Seitsonen, M Schmid and Peter Varga, ChemPhysChem 5 (2004) 167-174 Catalytic activity of RuO2(110) in the oxidation of CO, Stefan Wendt, Ari Paavo Seitsonen and Herbert Over, Catalysis Today 85 (2003) 167-175 Conformations of an amino-amido-thiolate self-assembled layer on gold in air and in electrolytes, A M Bittner, M Epple, K Kuhnke, R Houriet, A Heusler, H Vogel, Ari Paavo Seitsonen and K Kern, Journal of Electroanalytical Chemistry 550 (2003) 113-124 (√3x√3)R30°-(K+CO) coadsorption structure on Pt(111): Experiment and theory, S Moré, Ari Paavo Seitsonen, W Berndt and A M Bradshaw, Physical Review B 66 (2002) 165424-165432 Oxidation of Metal Surfaces, Herbert Over and Ari Paavo Seitsonen, Science 297 (2002) 2003-2005 (in Perspectives) Experimental and simulated STM images of stoichiometric and partially reduced RuO2(110) surfaces including adsorbates, Herbert Over, Ari Paavo Seitsonen, Edvin Lundgren, Michael Schmid and Peter Varga, Surface Science 515 (2002) 143-156 Complex redox chemistry on the RuO2(110) surface: experiment and theory, Stefan Wendt, Ari Paavo Seitsonen, Young Deok Kim, Marcus Knapp, H Idriss and Herbert Over, Surface Science 505 (2002) 137-152 On the origin of the Ru-3d5/2 satellite feature from RuO2(110), Herbert Over, Ari Paavo Seitsonen, E Lundgren, M Smedhb and J N Andersen, Surface Science 504 (2002) L196-L200 CO adsorption on the reduced RuO2(110) surface: Energetics and structure, Ari Paavo Seitsonen, Young Deok Kim, M Knapp, Stefan Wendt and Herbert Over, Physical Review B 65 (2002) 035413-035421 Direct Imaging of Catalytically Important Processes in the Oxidation of CO over RuO2(110), Herbert Over, Ari Paavo Seitsonen, Edvin Lundgren, Michael Schmid and Peter Varga, Journal of the American Chemical Society, 123 (2001) 11807-11808 Bonding mechanism and atomic geometry of an ordered hydroxyl overlayer on Pt(111), Ari Paavo Seitsonen, Y J Zhu, K Bedürftig and Herbert Over, Journal of The American Chemical Society, 123 (2001) 7347-7351 Spectroscopic characterisation of catalytically active surface sites of a metallic oxide, Herbert Over, Ari Paavo Seitsonen, E Lundgren, M Wiklund, J N Andersen, Chemical Physics Letters 342 (2001) 467-472 Characterisation of Various Oxygen Species on an Oxide Surface: RuO2(110), Young Deok Kim, Ari Paavo Seitsonen, Stefan Wendt, J Wang, C Fan, Karl Jacobi, Herbert Over and Gerhard Ertl, Journal of Physical Chemistry B 105 (2001) 3752-3758 Adsorption characteristics of CO and N2 on RuO2(110), Young Deok Kim, Ari Paavo Seitsonen and Herbert Over, Physical Review B 63 (2001) 115 419-115 424 Epitaxial growth of RuO2(100) on Ru(1010): Surface structure and other properties, Young Deok Kim, Stefan Schwegmann, Ari Paavo Seitsonen and Herbert Over, Journal of Physical Chemistry B 105 (2001) 2205-2211 Ordered phases of Na adsorbed on Pt(111): Experiment and theory, S Moré, Ari Paavo Seitsonen, W Berndt and A M Bradshaw, Physical Review B 63 (2001) 075406-075413 Comprehensive characterisation of the (2×2)-O and the CO-induced (s3×s3)R30°-O overlayers on Pd(111), Ari Paavo Seitsonen, Young Deok Kim, Stefan Schwegmann and Herbert Over, Surface Science 468 (2000) 176-186 The atomic geometry of oxygen-rich Ru(0001) surfaces: co-existence of (1x1)-O and RuO2(110) domains, Young Deok Kim, Ari Paavo Seitsonen and Herbert Over, Surface Science 465 (2000) 1-8 Comparison of the electronic structure and surface geometry of the metastable Cs+O overlayers on Ru(0001), Young Deok Kim, Y J Zhu, Stefan Wendt, Ari Paavo Seitsonen, Stefan Schwegmann, H Bludau, Herbert Over, A Morgante and K Christmann, Physical Review B 61 (2000) 8455-8461 Atomic-scale structure and catalytic reactivity of the RuO2(110) surface, Herbert Over, Young Deok Kim, Ari Paavo Seitsonen, Stefan Wendt, Edvin Lundgren, Michael Schmid, Peter Varga, Alberto Morgante and Gerhard Ertl, Science 287 (2000) 1474-1476 Nitrogen Doping of Amorphous Carbon Surfaces, Markus Kaukonen, Risto M Nieminen, Sami Pöykkö and Ari Paavo Seitsonen, Physical Review Letters 83 (1999) 5346-5349 Identification of charge states of indium vacancies in InP using the positron-electron auto-correlation function, W LiMing, S Fung, C D Beling, Martin Fuchs and Ari Paavo Seitsonen, Journal of Physics: Condensed Matter 10 (1998) 9263-9271 Oxygen adsorption on the Ru(1010) surface: Anomalous coverage dependence, Stefan Schwegmann, Ari Paavo Seitsonen, V De Renzi, Holger Dietrich, Horst Bludau, Martin Gierer, Herbert Over, Karl Jacobi, Matthias Scheffler and Gerhard Ertl, Physical Review B 57 (1998) 15 487-15 495 Anomalous hydrogen adsorption sites found for the c(2×2)-3H phases formed on the Re(1010) and Ru(1010) surfaces, R Döll, L Hammer, K Heinz, Kolja Bedürftig, U Muschiol, K Christmann, Ari Paavo Seitsonen, Horst Bludau and Herbert Over, Journal of Chemical Physics 108 (1998) 8671-8679 New bonding configuration on Si(111) and Ge(111) surfaces induced by the adsorption of alkali metals, L Lottermoser, E Landemark, D-M Smilgies, M Nielsen, R Feidenhans'l, G Falkenberg, R L Johnson, Martin Gierer, Ari Paavo Seitsonen, H Kleine, Horst Bludau, Herbert Over, S K Kim and Franco Jona, Physical Review Letters 80 (1998) 3980-3983 Strain dependence of surface diffusion: Ag on Ag(111) and Pt(111), Christian Ratsch, Ari Paavo Seitsonen and Matthias Scheffler, Physical Review B 55 (1997) 6750-6753 The Adsorption of Atomic Nitrogen on Ru(0001): Geometry and Energetics, Stefan Schwegmann, Ari Paavo Seitsonen, Holger Dietrich, Holger Bludau, Herbert Over, Karl Jacobi and Gerhard Ertl, Chemical Physics Letters 264 (1997) 680-686 Large atomic displacements associated with the nitrogen antisite in GaN, Tomi Mattila, Ari Paavo Seitsonen and Risto M Nieminen, Physical Review B 54 (1996) 1474-1477 Electron-positron Car-Parrinello methods: self-consistent treatment of charge densities and ionic relaxations, Martti J Puska, Ari Paavo Seitsonen, Risto M Nieminen, Physical Review B 52 (1995) 10 947-10 961 Introduction and recovery of point defects in electron-irradiated Te and Si-doped GaAs studied by positron lifetime spectroscopy, Kimmo Saarinen, Ari Paavo Seitsonen, Pekka Hautojärvi and Catherine Corbel, Physical Review B 52 (1995) 10 932-10 946 Real-space electronic-structure calculations: Combination of the finite-difference and conjugate-gradient methods, Ari Paavo Seitsonen, Martti J Puska and Risto M Nieminen, Physical Review B 51 (1995) 14 057-14 061 Structure of CAl12, Kari Laasonen, Ari Paavo Seitsonen, Risto M Nieminen and Michael Klein, Journal of Chemical Physics 103 (1995) 8075-8080 Positron annihilation in II-VI compound semiconductors: Theory, Fernando Plazaola, Ari Paavo Seitsonen and Martti Puska, Journal of Physics: Condensed Matter 6 (1994) 8809-8827 First-principles simulation of collision cascades in Si to test pair-potentials for Si-Si interaction at 10 eV-5 keV, Juhani Keinonen, Antti Kuronen, K Nordlund, Risto M Nieminen and Ari Paavo Seitsonen, Nuclear Instruments and Methods in Physics Research B 88, (1994) 382-386 Indium and phosphorous vacancies and antisites in InP, Ari Paavo Seitsonen, Riikka Virkkunen, Martti J Puska and Risto M Nieminen, Physical Review B 49 (1994) 5253-5262 Crystals from metallic clusters. A first-principles calculation, Ari Paavo Seitsonen, Martti J Puska, Matti Alatalo, Risto M Nieminen, Victor Milman and Mike C Payne, Physical Review B 48 (1993) Phosphorous vacancy in InP: a negative-U centre, Matti Alatalo, Risto M Nieminen, Martti J Puska, Ari Paavo Seitsonen and Riikka Virkkunen, Physical Review B 47 (1993) 6381-6384 First-Principles Simulation of Intrinsic Collision Cascades in KCl and NaCl to Test Interatomic Potentials at Energies between 5 and 350 eV, Juhani Keinonen, Antti Kuronen, P Tikkanen, H G Börner, J Jolie, S Ulbig, E G Kessler, Risto M Nieminen, Martti J Puska and Ari Paavo Seitsonen, Physical Review Letters 67 (1991) 3692-3695 Proceedings: Electronic and optical properties of ZnO between 3 and 32 eV, M Rakel, C Cobet, N Esser, Paola Gori, Olivia Pulci, Ari Paavo Seitsonen, Antonio Cricenti, N H Nickel and Wolfgang Richter, Proceedings of the 39th Coruse of the Internation School of Solid State Physics EPIOPTICS-9, Editor Antonio Cricenti (2008) Deacon Process over RuO2 and TiO2-Supported RuO2, Ari Paavo Seitsonen, Jan Philipp Hofmann and Herbert Over, High Performance Computing in Science and Engineering, Editors S Wagner et alia (2008) 517-528 Electronic and optical properties of group IV two-dimensional materials, Olivia Pulci, Paola Gori, Margherita Marsili, Viviana Garbuio, Ari Paavo Seitsonen, Friedrich Bechstedt, A. Cricenti, Rodolfo Del Sole physica status solidi (a) 207 (2010) 291-299 The thermodynamic stability and simulated STM images of graphene nanoribbons, Tobias Wassmann, Ari Paavo Seitsonen, A Marco Saitta, Michele Lazzeri and Francesco Mauri, Physica Status Solidi B 246 2586-2591 (2009) Proceedings of "23rd Winterschool on Electronic Properties of Novel Materials Kirchberg, Germany, March 14, 2009" Teraflops sustained performance with real world applications S R Tiyyagura, P Adamidis, R Rabenseifner, P Lammers, S Borowski, F Lippold, F Svensson, O Marxen, Stefan Haberhauer, Ari Paavo Seitsonen, Jürgen Furthmüller, K Benkert, M Galle, Thomas Bönisch, U Kuster and M M Resch International Journal of High Performance Computing Applications 22 (2008) 131-148 Ga self-interstitials in GaN investigated by ab-initio calculations of the electronic g-tensor, Uwe Gerstmann, Ari Paavo Seitsonen and Francesco Mauri, Physica Status Solidi B 245 (2008) 924-926 Proceedings of the "International summer school on Charge Transport in Organic Materials", Bad Honnef, 2007 Green chemistry from supercomputers: Car-parrinello simulations of emim-chloroaluminate ionic liquids, Barbara Kirchner and Ari Paavo Seitsonen, High Performance Computing in Science and Engineering '07, Editors W E Nagel, D Kroner and M Resch (2008) 157-171 Proceedings of the "10th Results and Review Workshop on High Performance Computing in Science and Engineering", Stuttgart, 4th-5th October 2007; ISBN: 978-3-540-74738-3 First-principles full-potential calculations of the FeK pre-edge and near-edge structure in carbonmonoxy-myoglobin, Mounir Arfaoui, Delphine Cabaret, S Della Longa, Ari Paavo Seitsonen and Francesco Mauri, AIP CONFERENCE PROCEEDINGS, Editors B Hedman and P Painetta 882 (2008) 331-333 Proceedings of the "13th International Conference on X-Ray Absorption Fine Structure (XAFS13)", Stanford, CA, 9th-14th July 2006; ISBN: 978-0-7354-0384-0 Green chemistry from supercomputers: Car-Parrinello simulations of emim-chloroaluminates ionic liquids, Barbara Kirchner and Ari Paavo Seitsonen, High Performance Computing on Vector Systems 2007, Editors M Resch, S Roller, P Lammers, T Furui, M Galle and W Bez Nagel (2008) 213-227 Proceedings of the "7th TERAFLOP Workshop 2007", Stuttgart, 26th-27th October 2007; ISBN: 978-3-540-74383-5 Coadsorption of Cs with O and CO on Ru(0001): relation between structural and electronic properties, Y J Zhu, Alberto Morgante, Ari Paavo Seitsonen, Stefan Wendt, Young Deok Kim, Stefan Schwegmann, Horst Bludau and Herbert Over, Progress in Surface Science, 64 (2000) 211-223 On the possible identification of defects using the autocorrelation function approach in double Doppler broadening of annihilation radiation spectroscopy, C D Beling, W LiMing, Y Y Shan, S H Cheung, S Fung, B K Panda and Ari Paavo Seitsonen, Journal of Physics: Condensed Matter 10 (1998) 10475-10492 Two-component density-functional calculations for positrons trapped by defects in solids, Martti Puska, Timo Korhonen, Risto Nieminen and Ari Paavo Seitsonen, in "SLOPOS-7", Proceedings of the Seventh International Workshop on Slow-Positron Beam Techniques for Solids and Surfaces, Unterägeri, Switzerland June 2-7, 1996, Eds W B Waeber, M Shi and A A Manuel, Applied Surface Science 116 (1997) 293-299 Ab initio study of nitrogen antisites in GaN and AlN, T Mattila, R M Nieminen and Ari Paavo Seitsonen, Proceedings of the First Symposium on III-V Nitride Materials and Processes, edited by T D Moustakas, J P Dismukes and S J Pearton (Electrochemical Society, New Jersey, 1996) Stability of Molecules and Clusters Studied Through First-Principles Total Energy Calculations, S Mukherjee, Ari Paavo Seitsonen and R M Nieminen, in "Frontiers in Materials Modelling and Design", Proceedings of the "Conference on Frontiers in Materials Modelling and Design", Kalpakkam 20-23 August 1996, (Springer, 1997) pp 187-192 Structure of nanoscsale Si33 clusters from ab initio electronic structure calculation, S Mukherjee, Ari Paavo Seitsonen and R M Nieminen, in "Clusters and Nanostructured Materials", Edited by Puru Jena and S N Behera (Nova Science Publishers, NY 1996) pp 165-171 Positron states and annihilation rates in II-VI semiconductors, Fernando Plazaola, Ari Paavo Seitsonen and Martti J Puska, Proceedings of the 10th International Conference of Positron Annihilation, Beijing, China (1994) First-principles simulations of vacancies and antisites in InP, Riikka Virkkunen, Ari Paavo Seitsonen, Martti J Puska and Risto M Nieminen, Material Science Forum 143-147 (1994) 1305 Positron annihilation at ionized acceptors and vacancies in indium phosphide after electron irradiation, Martin Törnqvist, J Nissilä, F Kiessling, Catherine Corbel, Kimmo Saarinen, Ari Paavo Seitsonen and Pekka Hautojärvi, Material Science Forum 143-147 (1994) 347 Thesis: Material Simulation of Indium Phosphide, Ari Paavo Seitsonen, M.Sc. thesis, Helsinki University of Technology, 1993 Theoretical Investigations of Adsorption and Co-adsorption on Transition Metal Surfaces as Models to Heterogeneous Catalysis, Ari Paavo Seitsonen, PhD thesis, Technische Universität Berlin, 2000